2-ブロモプロピオン酸
2-Bromopropionic acid
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基本情報
- CAS
598-72-1- 標準SMILES
CC(Br)C(=O)O- InChIKey
MONMFXREYOKQTI-UHFFFAOYSA-N- 分子式
- C3H5BrO2
- 平均分子量
- 152.97 g/mol
- 単同位体質量
- 151.94729
概要
RN given refers to cpd without isomeric designation
名称と識別子
- 優先名称
- 2-Bromopropionic acid
- IUPAC
- 2-bromopropanoic acid
- 現地名
- 2-ブロモプロピオン酸
- 英語名
- 2-Bromopropionic acid
- 分子式
- C3H5BrO2
- 分子量
- 152.97
名称と別名
2-BROMOPROPIONIC ACID2-Bromopropanoic acid598-72-1Propanoic acid, 2-bromo-alpha-Bromopropionic acidDTXSID9027233UE0XVY2DT6NSC-172J631IDTXCID207233RefChem:85900209-947-6
名称をさらに表示
2-ブロモプロピオン酸2-ブロモプロパン酸α-ブロモプロピオン酸2-ブロモプロピオン酸(α-)2‐ブロモプロピオン酸2-ブロモプロピオン酸 溶液2-ブロモプロパン酸, 1000 µg/mL in MtBE(S)-2-BROMOPROPANOIC ACID2-BROMOPROPANAMIDEA-BROMOPROPIONIC ACID2-broMide3-(3-(4'2-Bromopropion-Bromo-[1,1'DL-2-BromopropionicRARECHEM AL BO 1266
Propionic acid, 2-bromo-DL-2-Bromopropionic acidPropanoic acid, bromo-bromopropionic acid.alpha.-Bromopropionic acid(+/-)-2-Bromopropionic acid(+/-)-2-Bromopropanoic acid(R)-(+)-2-BromopropionicAcid
データベース識別子
- CAS
598-72-1- PubChem CID
- 11729
- DTXSID
DTXSID9027233- ChEMBL
CHEMBL3182324- UNII
- UE0XVY2DT6
- EC Number
- 209-947-6
- Nikkaji
- J480D、J631I
物性
構造計算による物性補完中
- XLogP
- 0.9
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 61.8
実験および物理化学的性質
Chemical ClassesOther Classes -> Organic Acids
LogP0.92
Vapor Pressure0.29 [mmHg]
Physical Description
Liquid
Colorless melt; mp = 25 deg C; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 25.7 °C · 25.7°C
- 沸点
- 203 °C · 203 °C (lit.)
- 比重(密度)
- 1.7 g/mL · 1.7 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.475(lit.)
- 闪点
- 212 °F · 212 °F
- 貯蔵温度
- room temp
- 外見
- 融解後の液体
- 酸解離定数(Pka)
- 1 · pK1: 2.971 (25°C)
- 比重
- 1.7 · 1.7
- 色
- 無色透明～黄色
- 水溶解度
- 溶ける
- BRN
- 605451 · 605451
- Dielectric constant
- 11 · 11.0
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H301 (69.9%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P264, P264+P265, P270, P280, P301+P316, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 163 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, 2-bromo-
Propanoic acid, 2-bromo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 2-bromo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: 2-bromopropionic acid (EC: 209-947-6)
2-Bromopropionic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes other degenerative changes in brain, ataxia, changes in sodium, and muscle weakness in 2- and 3-day intermittent oral studies of rats; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; [Alfa Aesar MSDS] See 3-Bromopropionic acid.
Hazard Classes and CategoriesAcute Tox. 3 (69.9%)
毒性情報
Adverse EffectsDermatotoxin - Skin burns.
安全データ
化学と産業
用途と製造
U.S. Production2023: <50,000 lb
Industry UsesChemical reaction regulator
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Propanoic acid, 2-bromo-: ACTIVE
応用分野
使用It is employed as pharmaceutical and agrochemical intermediate. It is used as an alkylation agent for mercaptans and other sulfur containing compounds.
調製方法
製造方法2-Bromopropionic acid is obtained by bromination of propionic acid. Add propionic acid and phosphorus trichloride to the reaction kettle, keep the temperature at 80°C, slowly add bromine to the reaction solution dropwise, and heat up to 85°C after the addition of bromine, and raise the temperature to 100°C when the color of bromine disappears completely, it takes about 2~3h, and then the bromine and hydrobromic acid are recovered under reduced pressure, and then the finished product is obtained by distillation under reduced pressure.
合成方法赤リンの存在下でプロピオン酸に臭素を作用させた後，蒸留?精製する
上流・下流製品情報
上流原料
下流製品
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